propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate

C73H58N22O6 — CID 137387420

About propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate

propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate (PubChem CID 137387420) has the molecular formula C73H58N22O6 and a molecular weight of 1339.41 g/mol. Its IUPAC name is propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate
• PubChem CID: 137387420
• Molecular Formula: C73H58N22O6
• Molecular Weight: 1339.41 g/mol
• Exact Mass: 1338.49
• IUPAC Name: propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate
• SMILES: CC(C)OC(=O)c1cc2c(COC(=O)CN3CCC(=O)Nc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc43)cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4-c4cc(Nc5ccc6[nH]ncc6c5)nc(-c5ccc6cc(CNC(=O)c7ccnnc7)[nH]c6c5)n4)n3)cc2[nH]1
• InChI: InChI=1S/C73H58N22O6/c1-39(2)101-73(99)62-29-53-48(38-100-68(97)37-95-20-16-67(96)88-58-10-6-43(28-63(58)95)69-74-17-14-64(90-69)84-50-7-11-55-46(23-50)32-81-93-55)21-45(27-60(53)86-62)70-75-18-15-65(91-70)87-57-9-5-40(49-34-79-80-35-49)25-54(57)61-30-66(85-51-8-12-56-47(24-51)33-82-94-56)92-71(89-61)42-4-3-41-22-52(83-59(41)26-42)36-76-72(98)44-13-19-77-78-31-44/h3-15,17-19,21-35,39,83,86H,16,20,36-38H2,1-2H3,(H,76,98)(H,79,80)(H,81,93)(H,82,94)(H,88,96)(H,74,84,90)(H,75,87,91)(H,85,89,92)
• InChIKey: MFNFNIBJOAMUTF-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 370.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1339.41
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate?

The IUPAC name of propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate (CID 137387420) is propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate.

What is the SMILES notation for propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate?

The canonical SMILES for propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate is CC(C)OC(=O)c1cc2c(COC(=O)CN3CCC(=O)Nc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc43)cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4-c4cc(Nc5ccc6[nH]ncc6c5)nc(-c5ccc6cc(CNC(=O)c7ccnnc7)[nH]c6c5)n4)n3)cc2[nH]1.

What is the InChIKey of propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate?

The InChIKey is MFNFNIBJOAMUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H58N22O6/c1-39(2)101-73(99)62-29-53-48(38-100-68(97)37-95-20-16-67(96)88-58-10-6-43(28-63(58)95)69-74-17-14-64(90-69)84-50-7-11-55-46(23-50)32-81-93-55)21-45(27-60(53)86-62)70-75-18-15-65(91-70)87-57-9-5-40(49-34-79-80-35-49)25-54(57)61-30-66(85-51-8-12-56-47(24-51)33-82-94-56)92-71(89-61)42-4-3-41-22-52(83-59(41)26-42)36-76-72(98)44-13-19-77-78-31-44/h3-15,17-19,21-35,39,83,86H,16,20,36-38H2,1-2H3,(H,76,98)(H,79,80)(H,81,93)(H,82,94)(H,88,96)(H,74,84,90)(H,75,87,91)(H,85,89,92).

What are the key properties of propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate?

propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate has a molecular weight of 1339.41 g/mol, XLogP of 12.24, 20 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 137387420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).